(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-(iodomethyl)pentanedioic acid

C20H24IN7O6 — CID 137176257

About (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-(iodomethyl)pentanedioic acid

(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-(iodomethyl)pentanedioic acid (PubChem CID 137176257) has the molecular formula C20H24IN7O6 and a molecular weight of 585.36 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-(iodomethyl)pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-(iodomethyl)pentanedioic acid
• PubChem CID: 137176257
• Molecular Formula: C20H24IN7O6
• Molecular Weight: 585.36 g/mol
• Exact Mass: 585.08
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-(iodomethyl)pentanedioic acid
• SMILES: Nc1nc2c(c(=O)[nH]1)NC(CNc1ccc(C(=O)N[C@@H](CC(CI)C(=O)O)C(=O)O)cc1)CN2
• InChI: InChI=1S/C20H24IN7O6/c21-6-10(18(31)32)5-13(19(33)34)26-16(29)9-1-3-11(4-2-9)23-7-12-8-24-15-14(25-12)17(30)28-20(22)27-15/h1-4,10,12-13,23,25H,5-8H2,(H,26,29)(H,31,32)(H,33,34)(H4,22,24,27,28,30)/t10?,12?,13-/m0/s1
• InChIKey: RXYRTJUJMDZCGI-GDKBPFBDSA-N
• XLogP: 0.38
• TPSA: 211.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.36
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-(iodomethyl)pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-(iodomethyl)pentanedioic acid (CID 137176257) is (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-(iodomethyl)pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-(iodomethyl)pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-(iodomethyl)pentanedioic acid is Nc1nc2c(c(=O)[nH]1)NC(CNc1ccc(C(=O)N[C@@H](CC(CI)C(=O)O)C(=O)O)cc1)CN2.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-(iodomethyl)pentanedioic acid?

The InChIKey is RXYRTJUJMDZCGI-GDKBPFBDSA-N. The full InChI is InChI=1S/C20H24IN7O6/c21-6-10(18(31)32)5-13(19(33)34)26-16(29)9-1-3-11(4-2-9)23-7-12-8-24-15-14(25-12)17(30)28-20(22)27-15/h1-4,10,12-13,23,25H,5-8H2,(H,26,29)(H,31,32)(H,33,34)(H4,22,24,27,28,30)/t10?,12?,13-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-(iodomethyl)pentanedioic acid?

(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-(iodomethyl)pentanedioic acid has a molecular weight of 585.36 g/mol, XLogP of 0.38, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-(iodomethyl)pentanedioic acid is sourced from PubChem (CID 137176257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).